methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate

C32H33ClF3N5O5S — CID 126685239

IUPACmethyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate
SMILESC#CC1CCCS(=O)(=O)NC(CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)OC)C(c2cncc(F)c2)c2ccc(Cl)c(F)c2)CN1
InChIInChI=1S/C32H33ClF3N5O5S/c1-3-22-6-5-13-47(44,45)41-23(18-38-22)10-11-24-26(35)7-4-8-28(24)39-31(42)30(40-32(43)46-2)29(20-14-21(34)17-37-16-20)19-9-12-25(33)27(36)15-19/h1,4,7-9,12,14-17,22-23,29-30,38,41H,5-6,10-11,13,18H2,2H3,(H,39,42)(H,40,43)/t22?,23?,29?,30-/m0/s1
InChIKeyHOLZPTOGNWEABC-LDDRXJDWSA-N
MW692.16 g/mol
LogP4.25
Rot. Bonds9

About methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate (PubChem CID 126685239) has the molecular formula C32H33ClF3N5O5S and a molecular weight of 692.16 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate
PubChem CID126685239
Molecular FormulaC32H33ClF3N5O5S
Molecular Weight692.16 g/mol
Exact Mass691.18
IUPAC Namemethyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate
SMILESC#CC1CCCS(=O)(=O)NC(CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)OC)C(c2cncc(F)c2)c2ccc(Cl)c(F)c2)CN1
InChIInChI=1S/C32H33ClF3N5O5S/c1-3-22-6-5-13-47(44,45)41-23(18-38-22)10-11-24-26(35)7-4-8-28(24)39-31(42)30(40-32(43)46-2)29(20-14-21(34)17-37-16-20)19-9-12-25(33)27(36)15-19/h1,4,7-9,12,14-17,22-23,29-30,38,41H,5-6,10-11,13,18H2,2H3,(H,39,42)(H,40,43)/t22?,23?,29?,30-/m0/s1
InChIKeyHOLZPTOGNWEABC-LDDRXJDWSA-N
XLogP4.25
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.16
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-chloro-3-pyridinyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate
CID 126685461
methyl N-[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-propan-2-yloxy-3-pyridinyl)propan-2-yl]carbamate
CID 126685252
[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid
CID 126664437
[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid
CID 138541333
methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(3S)-6-methyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
CID 126685233
[(1R,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid
CID 126664676
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-fluoro-3-pyridinyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-[1-(2,2,2-trifluoroethylamino)propa-1,2-dienoxymethyl]morpholin-2-yl]ethyl]anilino]penta-3,4-dien-2-yl]carbamate
CID 90076437
methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamate
CID 123471898
(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide
CID 126664483
methyl N-[(1R,2S)-1-(1-bicyclo[1.1.1]pentanyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 126681100
methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate
CID 123318375
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 160908286

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate (CID 126685239) is methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate is C#CC1CCCS(=O)(=O)NC(CCc2c(F)cccc2NC(=O)[C@@H](NC(=O)OC)C(c2cncc(F)c2)c2ccc(Cl)c(F)c2)CN1.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is HOLZPTOGNWEABC-LDDRXJDWSA-N. The full InChI is InChI=1S/C32H33ClF3N5O5S/c1-3-22-6-5-13-47(44,45)41-23(18-38-22)10-11-24-26(35)7-4-8-28(24)39-31(42)30(40-32(43)46-2)29(20-14-21(34)17-37-16-20)19-9-12-25(33)27(36)15-19/h1,4,7-9,12,14-17,22-23,29-30,38,41H,5-6,10-11,13,18H2,2H3,(H,39,42)(H,40,43)/t22?,23?,29?,30-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 692.16 g/mol, XLogP of 4.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126685239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).